MMsINC Database Search


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MMsINC code: MMs01730347

Type: Neutral
Formula: C₁₈H₁₅N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C18H15N5/c1-13-7-9-15(10-8-13)23-18-16(11-21-23)17(19-12-20-18)22-14-5-3-2-4-6-14/h2-12H,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0951 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -5.45833	SlogP: 3.86752	Reactive groups: 0

Topological Properties
Globularity: 0.0220727	Sterimol/B1: 2.8219	Sterimol/B2: 2.94753	Sterimol/B3: 3.64318
Sterimol/B4: 5.29314	Sterimol/L: 18.2575

Surface and Volume Properties
Accessible surface: 554.594	Positive charged surface: 348.106	Negative charged surface: 200.538	Volume: 292
Hydrophobic surface: 479.938	Hydrophilic surface: 74.656

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.