MMsINC Database Search


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MMsINC code: MMs03203312

Type: Neutral
Formula: C₁₂H₁₃N₅

SMILES:

n1c2c3nc(n(c3ccc2ncc1C)CC)N

InChI:

InChI=1/C12H13N5/c1-3-17-9-5-4-8-10(11(9)16-12(17)13)15-7(2)6-14-8/h4-6H,3H2,1-2H3,(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2484 kcal/mol

Physical Properties
Molecular Weight: 227.271 g/mol	logS: -1.96101	SlogP: 2.15642	Reactive groups: 0

Topological Properties
Globularity: 0.0336672	Sterimol/B1: 2.03996	Sterimol/B2: 3.4347	Sterimol/B3: 4.30892
Sterimol/B4: 5.38635	Sterimol/L: 13.7865

Surface and Volume Properties
Accessible surface: 440.914	Positive charged surface: 311.277	Negative charged surface: 129.638	Volume: 219
Hydrophobic surface: 286.487	Hydrophilic surface: 154.427

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.