MMsINC Database Search


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MMsINC code: MMs01746780

Type: Neutral
Formula: C₁₂H₁₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)-c1ccncc1)C

InChI:

InChI=1/C12H11N5O2/c1-16-10-8(11(18)17(2)12(16)19)14-9(15-10)7-3-5-13-6-4-7/h3-6H,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.86657 kcal/mol

Physical Properties
Molecular Weight: 257.253 g/mol	logS: -2.22184	SlogP: 1.1135	Reactive groups: 0

Topological Properties
Globularity: 0.00914139	Sterimol/B1: 1.969	Sterimol/B2: 2.37387	Sterimol/B3: 2.51282
Sterimol/B4: 7.17319	Sterimol/L: 13.9009

Surface and Volume Properties
Accessible surface: 450.339	Positive charged surface: 339.941	Negative charged surface: 110.398	Volume: 227.5
Hydrophobic surface: 323.389	Hydrophilic surface: 126.95

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.