MMsINC Database Search


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MMsINC code: MMs01221956

Type: Neutral
Formula: C₁₅H₁₅N₅O₂

SMILES:

O=C1N(N(C)C(C)=C1NC(=O)c1n[nH]cc1)c1ccccc1

InChI:

InChI=1/C15H15N5O2/c1-10-13(17-14(21)12-8-9-16-18-12)15(22)20(19(10)2)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,18)(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.529 kcal/mol

Physical Properties
Molecular Weight: 297.318 g/mol	logS: -2.5764	SlogP: 1.2646	Reactive groups: 0

Topological Properties
Globularity: 0.0416792	Sterimol/B1: 2.21591	Sterimol/B2: 2.60094	Sterimol/B3: 3.34632
Sterimol/B4: 8.01209	Sterimol/L: 16.2548

Surface and Volume Properties
Accessible surface: 533.149	Positive charged surface: 316.383	Negative charged surface: 216.766	Volume: 276.5
Hydrophobic surface: 368.041	Hydrophilic surface: 165.108

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.