MMsINC Database Search


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MMsINC code: MMs02037421

Type: Neutral
Formula: C₁₅H₁₇N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)CNc1ccc(cc1)C)C

InChI:

InChI=1/C15H17N5O2/c1-9-4-6-10(7-5-9)16-8-11-17-12-13(18-11)19(2)15(22)20(3)14(12)21/h4-7,16H,8H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2548 kcal/mol

Physical Properties
Molecular Weight: 299.334 g/mol	logS: -2.66442	SlogP: 2.23842	Reactive groups: 0

Topological Properties
Globularity: 0.0477285	Sterimol/B1: 3.56955	Sterimol/B2: 3.67863	Sterimol/B3: 4.44105
Sterimol/B4: 4.69166	Sterimol/L: 17.7885

Surface and Volume Properties
Accessible surface: 554.022	Positive charged surface: 388.989	Negative charged surface: 165.033	Volume: 280
Hydrophobic surface: 407.134	Hydrophilic surface: 146.888

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.