MMsINC Database Search


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MMsINC code: MMs02634107

Type: Neutral
Formula: C₁₅H₁₉N₅O

SMILES:

O=C(N\N=C\c1cn(nc1C)C)CNc1cc(ccc1)C

InChI:

InChI=1/C15H19N5O/c1-11-5-4-6-14(7-11)16-9-15(21)18-17-8-13-10-20(3)19-12(13)2/h4-8,10,16H,9H2,1-3H3,(H,18,21)/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8568 kcal/mol

Physical Properties
Molecular Weight: 285.351 g/mol	logS: -2.47841	SlogP: 1.95834	Reactive groups: 0

Topological Properties
Globularity: 0.00569697	Sterimol/B1: 2.51247	Sterimol/B2: 2.51459	Sterimol/B3: 3.0118
Sterimol/B4: 5.89031	Sterimol/L: 19.8967

Surface and Volume Properties
Accessible surface: 581.41	Positive charged surface: 396.662	Negative charged surface: 184.748	Volume: 289.625
Hydrophobic surface: 449.132	Hydrophilic surface: 132.278

Pharmacophoric Properties
Hydrogen bond donors: 2	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.