MMsINC Database Search


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MMsINC code: MMs02268797

Type: Neutral
Formula: C₁₄H₁₅N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)CCc1ccncc1)C

InChI:

InChI=1/C14H15N5O2/c1-18-12-11(13(20)19(2)14(18)21)16-10(17-12)4-3-9-5-7-15-8-6-9/h5-8H,3-4H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.40189 kcal/mol

Physical Properties
Molecular Weight: 285.307 g/mol	logS: -1.2324	SlogP: 1.23164	Reactive groups: 0

Topological Properties
Globularity: 0.0286884	Sterimol/B1: 1.9832	Sterimol/B2: 2.6172	Sterimol/B3: 3.37016
Sterimol/B4: 7.09641	Sterimol/L: 16.1737

Surface and Volume Properties
Accessible surface: 521.228	Positive charged surface: 407.55	Negative charged surface: 113.677	Volume: 262
Hydrophobic surface: 384.257	Hydrophilic surface: 136.971

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.