MMsINC Database Search


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MMsINC code: MMs01973380

Type: Neutral
Formula: C₁₄H₁₅N₅

SMILES:

n1c(nc2n(ncc2c1N)CCc1ccccc1)C

InChI:

InChI=1/C14H15N5/c1-10-17-13(15)12-9-16-19(14(12)18-10)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.716 kcal/mol

Physical Properties
Molecular Weight: 253.309 g/mol	logS: -3.08277	SlogP: 2.22599	Reactive groups: 0

Topological Properties
Globularity: 0.0230202	Sterimol/B1: 1.969	Sterimol/B2: 2.714	Sterimol/B3: 2.79186
Sterimol/B4: 7.87966	Sterimol/L: 15.4108

Surface and Volume Properties
Accessible surface: 503.085	Positive charged surface: 337.516	Negative charged surface: 160.807	Volume: 248.5
Hydrophobic surface: 389.922	Hydrophilic surface: 113.163

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.