MMsINC Database Search


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MMsINC code: MMs02006390

Type: Neutral
Formula: C₁₅H₁₅N₅

SMILES:

n12CCCCCc1nnc2/C(=C\c1cccnc1)/C#N

InChI:

InChI=1/C15H15N5/c16-10-13(9-12-5-4-7-17-11-12)15-19-18-14-6-2-1-3-8-20(14)15/h4-5,7,9,11H,1-3,6,8H2/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0074 kcal/mol

Physical Properties
Molecular Weight: 265.32 g/mol	logS: -1.70631	SlogP: 2.73005	Reactive groups: 0

Topological Properties
Globularity: 0.064281	Sterimol/B1: 2.16967	Sterimol/B2: 2.66149	Sterimol/B3: 3.81059
Sterimol/B4: 7.49581	Sterimol/L: 13.4684

Surface and Volume Properties
Accessible surface: 474.68	Positive charged surface: 332.596	Negative charged surface: 142.083	Volume: 256.625
Hydrophobic surface: 373.545	Hydrophilic surface: 101.135

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.