MMsINC Database Search


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MMsINC code: MMs00854116

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C1N(CCC1)CCCN1C=Nc2c([nH]c3c2cccc3)C1=O

InChI:

InChI=1/C17H18N4O2/c22-14-7-3-8-20(14)9-4-10-21-11-18-15-12-5-1-2-6-13(12)19-16(15)17(21)23/h1-2,5-6,11,19H,3-4,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2503 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -2.92544	SlogP: 2.296	Reactive groups: 0

Topological Properties
Globularity: 0.0821263	Sterimol/B1: 2.75045	Sterimol/B2: 3.81382	Sterimol/B3: 4.37193
Sterimol/B4: 5.41207	Sterimol/L: 17.37

Surface and Volume Properties
Accessible surface: 565.069	Positive charged surface: 370.315	Negative charged surface: 188.91	Volume: 293.625
Hydrophobic surface: 425.732	Hydrophilic surface: 139.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.