MMsINC Database Search


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MMsINC code: MMs02235293

Type: Neutral
Formula: C₁₄H₁₅N₅

SMILES:

n1c(nc2n(ncc2c1NCc1ccccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9757 kcal/mol

Physical Properties
Molecular Weight: 253.309 g/mol	logS: -3.09688	SlogP: 2.90942	Reactive groups: 0

Topological Properties
Globularity: 0.0627558	Sterimol/B1: 2.07848	Sterimol/B2: 3.61489	Sterimol/B3: 3.62011
Sterimol/B4: 7.84192	Sterimol/L: 15.2173

Surface and Volume Properties
Accessible surface: 509.787	Positive charged surface: 362.795	Negative charged surface: 142.23	Volume: 251.5
Hydrophobic surface: 446.172	Hydrophilic surface: 63.615

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.