MMsINC Database Search


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MMsINC code: MMs02343817

Type: Neutral
Formula: C₁₄H₁₅N₅

SMILES:

n1cnc2n(ncc2c1N(CC)c1ccccc1)C

InChI:

InChI=1/C14H15N5/c1-3-19(11-7-5-4-6-8-11)14-12-9-17-18(2)13(12)15-10-16-14/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3786 kcal/mol

Physical Properties
Molecular Weight: 253.309 g/mol	logS: -3.61871	SlogP: 2.8805	Reactive groups: 0

Topological Properties
Globularity: 0.16196	Sterimol/B1: 2.4197	Sterimol/B2: 4.17307	Sterimol/B3: 4.5733
Sterimol/B4: 7.95207	Sterimol/L: 13.6003

Surface and Volume Properties
Accessible surface: 479.272	Positive charged surface: 346.202	Negative charged surface: 131.389	Volume: 253
Hydrophobic surface: 383.567	Hydrophilic surface: 95.705

Pharmacophoric Properties
Hydrogen bond donors: 0	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.