MMsINC Database Search


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MMsINC code: MMs00129236

Type: Neutral
Formula: C₁₅H₁₃N₅O₂

SMILES:

O=C(NNC(=O)Cn1nnc2c1cccc2)c1ccccc1

InChI:

InChI=1/C15H13N5O2/c21-14(17-18-15(22)11-6-2-1-3-7-11)10-20-13-9-5-4-8-12(13)16-19-20/h1-9H,10H2,(H,17,21)(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.269 kcal/mol

Physical Properties
Molecular Weight: 295.302 g/mol	logS: -3.27563	SlogP: 1.1589	Reactive groups: 0

Topological Properties
Globularity: 0.0543671	Sterimol/B1: 2.93633	Sterimol/B2: 3.91508	Sterimol/B3: 4.27203
Sterimol/B4: 5.59627	Sterimol/L: 17.0321

Surface and Volume Properties
Accessible surface: 537.43	Positive charged surface: 266.123	Negative charged surface: 271.307	Volume: 267.625
Hydrophobic surface: 384.27	Hydrophilic surface: 153.16

Pharmacophoric Properties
Hydrogen bond donors: 2	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.