MMsINC Database Search


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MMsINC code: MMs02609643

Type: Neutral
Formula: C₁₇H₁₁N₅O

SMILES:

O=C1Nc2c(C=C1c1nc(ncc1)-c1ncccc1)cncc2

InChI:

InChI=1/C17H11N5O/c23-17-12(9-11-10-18-7-4-13(11)22-17)14-5-8-20-16(21-14)15-3-1-2-6-19-15/h1-10H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3065 kcal/mol

Physical Properties
Molecular Weight: 301.309 g/mol	logS: -3.18664	SlogP: 2.4263	Reactive groups: 0

Topological Properties
Globularity: 0.000516483	Sterimol/B1: 2.19345	Sterimol/B2: 2.22005	Sterimol/B3: 4.46719
Sterimol/B4: 5.69634	Sterimol/L: 17.0028

Surface and Volume Properties
Accessible surface: 518.946	Positive charged surface: 358.161	Negative charged surface: 160.784	Volume: 275.625
Hydrophobic surface: 402.46	Hydrophilic surface: 116.486

Pharmacophoric Properties
Hydrogen bond donors: 1	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.