MMsINC Database Search


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MMsINC code: MMs03493144

Type: Neutral
Formula: C₁₆H₁₆N₇O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c[n+](c12)CC(=O)Nc1cc2[nH]ncc2cc1)C

InChI:

InChI=1/C16H15N7O3/c1-21-14-13(15(25)22(2)16(21)26)23(8-17-14)7-12(24)19-10-4-3-9-6-18-20-11(9)5-10/h3-6,8H,7H2,1-2H3,(H2,18,19,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6524 kcal/mol

Physical Properties
Molecular Weight: 354.35 g/mol	logS: -2.94309	SlogP: 0.7254	Reactive groups: 0

Topological Properties
Globularity: 0.105654	Sterimol/B1: 2.44963	Sterimol/B2: 5.00382	Sterimol/B3: 5.0607
Sterimol/B4: 5.78009	Sterimol/L: 16.4895

Surface and Volume Properties
Accessible surface: 574.207	Positive charged surface: 436.919	Negative charged surface: 132.576	Volume: 310.5
Hydrophobic surface: 354.047	Hydrophilic surface: 220.16

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.