MMsINC Database Search


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MMsINC code: MMs02292079

Type: Neutral
Formula: C₁₄H₁₅N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)Cc1ccc(N)cc1)C

InChI:

InChI=1/C14H15N5O2/c1-18-12-11(13(20)19(2)14(18)21)16-10(17-12)7-8-3-5-9(15)6-4-8/h3-6H,7,15H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.761 kcal/mol

Physical Properties
Molecular Weight: 285.307 g/mol	logS: -2.14995	SlogP: 1.22447	Reactive groups: 0

Topological Properties
Globularity: 0.0992212	Sterimol/B1: 2.08573	Sterimol/B2: 3.53724	Sterimol/B3: 4.10194
Sterimol/B4: 6.8221	Sterimol/L: 15.0551

Surface and Volume Properties
Accessible surface: 512.918	Positive charged surface: 376.159	Negative charged surface: 136.759	Volume: 259.5
Hydrophobic surface: 334.319	Hydrophilic surface: 178.599

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.