MMsINC Database Search


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MMsINC code: MMs02305714

Type: Neutral
Formula: C₁₄H₁₅N₅

SMILES:

n1cnc2n(cnc2c1NCC)Cc1ccccc1

InChI:

InChI=1/C14H15N5/c1-2-15-13-12-14(17-9-16-13)19(10-18-12)8-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2996 kcal/mol

Physical Properties
Molecular Weight: 253.309 g/mol	logS: -3.56878	SlogP: 2.5728	Reactive groups: 0

Topological Properties
Globularity: 0.0982135	Sterimol/B1: 2.95273	Sterimol/B2: 4.04801	Sterimol/B3: 4.8451
Sterimol/B4: 5.05183	Sterimol/L: 15.0742

Surface and Volume Properties
Accessible surface: 495.642	Positive charged surface: 364.054	Negative charged surface: 131.588	Volume: 254.125
Hydrophobic surface: 365.853	Hydrophilic surface: 129.789

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.