MMsINC Database Search


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MMsINC code: MMs01680316

Type: Neutral
Formula: C₁₇H₁₈N₆O

SMILES:

O=C1N(N=Nc2c1cccc2)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H18N6O/c24-17-14-5-1-2-6-15(14)19-20-23(17)13-21-9-11-22(12-10-21)16-7-3-4-8-18-16/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.18 kcal/mol

Physical Properties
Molecular Weight: 322.372 g/mol	logS: -2.28182	SlogP: 2.3158	Reactive groups: 0

Topological Properties
Globularity: 0.0868747	Sterimol/B1: 2.75758	Sterimol/B2: 3.93339	Sterimol/B3: 4.74394
Sterimol/B4: 5.3524	Sterimol/L: 17.3215

Surface and Volume Properties
Accessible surface: 565.556	Positive charged surface: 378.585	Negative charged surface: 186.97	Volume: 306.5
Hydrophobic surface: 499.869	Hydrophilic surface: 65.687

Pharmacophoric Properties
Hydrogen bond donors: 0	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.