MMsINC Database Search


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MMsINC code: MMs03945017

Type: Neutral
Formula: C₁₆H₁₈N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c3[n+](c12)CCN3Cc1ccc(cc1)C)C

InChI:

InChI=1/C16H17N5O2/c1-10-3-5-11(6-4-10)9-20-7-8-21-12-13(17-15(20)21)19(2)16(23)18-14(12)22/h3-6H,7-9H2,1-2H3,(H,18,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3846 kcal/mol

Physical Properties
Molecular Weight: 312.353 g/mol	logS: -3.68974	SlogP: 1.46322	Reactive groups: 0

Topological Properties
Globularity: 0.0321941	Sterimol/B1: 2.67042	Sterimol/B2: 3.51847	Sterimol/B3: 4.16165
Sterimol/B4: 4.97095	Sterimol/L: 17.1308

Surface and Volume Properties
Accessible surface: 546.16	Positive charged surface: 388.93	Negative charged surface: 157.23	Volume: 291.375
Hydrophobic surface: 367.917	Hydrophilic surface: 178.243

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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.