MMsINC Database Search


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MMsINC code: MMs03433302

Type: Neutral
Formula: C₁₈H₁₇N₅O₂

SMILES:

O(C)c1ccc(cc1)-c1n[nH]c(c1)C(=O)NNC(=C)c1ccncc1

InChI:

InChI=1/C18H17N5O2/c1-12(13-7-9-19-10-8-13)20-23-18(24)17-11-16(21-22-17)14-3-5-15(25-2)6-4-14/h3-11,20H,1H2,2H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.228 kcal/mol

Physical Properties
Molecular Weight: 335.367 g/mol	logS: -3.33436	SlogP: 2.3856	Reactive groups: 1

Topological Properties
Globularity: 0.00119899	Sterimol/B1: 2.3743	Sterimol/B2: 2.37482	Sterimol/B3: 3.48231
Sterimol/B4: 5.35053	Sterimol/L: 21.8292

Surface and Volume Properties
Accessible surface: 614.669	Positive charged surface: 381.316	Negative charged surface: 233.353	Volume: 319
Hydrophobic surface: 434.358	Hydrophilic surface: 180.311

Pharmacophoric Properties
Hydrogen bond donors: 4	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.