MMsINC Database Search


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MMsINC code: MMs03427696

Type: Neutral
Formula: C₁₇H₁₆N₆O

SMILES:

O=C1N(c2ccc(nc2N(c2ncccc12)CC)-c1[nH]ccn1)C

InChI:

InChI=1/C17H16N6O/c1-3-23-15-11(5-4-8-20-15)17(24)22(2)13-7-6-12(21-16(13)23)14-18-9-10-19-14/h4-10H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.014 kcal/mol

Physical Properties
Molecular Weight: 320.356 g/mol	logS: -3.04678	SlogP: 2.6147	Reactive groups: 0

Topological Properties
Globularity: 0.222275	Sterimol/B1: 2.51397	Sterimol/B2: 5.13752	Sterimol/B3: 5.68913
Sterimol/B4: 7.07621	Sterimol/L: 14.383

Surface and Volume Properties
Accessible surface: 542.348	Positive charged surface: 384.508	Negative charged surface: 157.84	Volume: 299.125
Hydrophobic surface: 403.091	Hydrophilic surface: 139.257

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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.