MMsINC Database Search


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MMsINC code: MMs01226328

Type: Neutral
Formula: C₁₇H₁₅N₅O

SMILES:

O=C(N\N=C(\C)/c1ccncc1)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C17H15N5O/c1-12(13-7-9-18-10-8-13)19-22-17(23)16-11-15(20-21-16)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,21)(H,22,23)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0318 kcal/mol

Physical Properties
Molecular Weight: 305.341 g/mol	logS: -3.57031	SlogP: 2.6257	Reactive groups: 0

Topological Properties
Globularity: 0.00161841	Sterimol/B1: 1.969	Sterimol/B2: 2.10287	Sterimol/B3: 2.51188
Sterimol/B4: 6.53109	Sterimol/L: 19.8158

Surface and Volume Properties
Accessible surface: 560.575	Positive charged surface: 332.69	Negative charged surface: 227.885	Volume: 294.375
Hydrophobic surface: 428.617	Hydrophilic surface: 131.958

Pharmacophoric Properties
Hydrogen bond donors: 3	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.