MMsINC Database Search


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MMsINC code: MMs00305789

Type: Neutral
Formula: C₁₂H₁₅N₅

SMILES:

n12nc(nc1NC(CC2c1ccccc1)C)N

InChI:

InChI=1/C12H15N5/c1-8-7-10(9-5-3-2-4-6-9)17-12(14-8)15-11(13)16-17/h2-6,8,10H,7H2,1H3,(H3,13,14,15,16)/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8096 kcal/mol

Physical Properties
Molecular Weight: 229.287 g/mol	logS: -3.04393	SlogP: 1.7493	Reactive groups: 0

Topological Properties
Globularity: 0.200077	Sterimol/B1: 2.46884	Sterimol/B2: 2.77667	Sterimol/B3: 4.5091
Sterimol/B4: 8.04555	Sterimol/L: 11.8321

Surface and Volume Properties
Accessible surface: 445.206	Positive charged surface: 300.196	Negative charged surface: 145.011	Volume: 225.25
Hydrophobic surface: 274.709	Hydrophilic surface: 170.497

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.