MMsINC Database Search


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MMsINC code: MMs01943803

Type: Neutral
Formula: C₁₉H₂₅N₅

SMILES:

n12nc3nc(cc(c3c1N=C(C=C2N1CCCCC1)CCC)C)C

InChI:

InChI=1/C19H25N5/c1-4-8-15-12-16(23-9-6-5-7-10-23)24-19(21-15)17-13(2)11-14(3)20-18(17)22-24/h11-12H,4-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.824 kcal/mol

Physical Properties
Molecular Weight: 323.444 g/mol	logS: -5.2473	SlogP: 4.21864	Reactive groups: 0

Topological Properties
Globularity: 0.0621239	Sterimol/B1: 1.969	Sterimol/B2: 3.39742	Sterimol/B3: 3.63098
Sterimol/B4: 12.04	Sterimol/L: 14.8219

Surface and Volume Properties
Accessible surface: 604.774	Positive charged surface: 442.394	Negative charged surface: 156.125	Volume: 334
Hydrophobic surface: 523.201	Hydrophilic surface: 81.573

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.