MMsINC Database Search


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MMsINC code: MMs01745503

Type: Neutral
Formula: C₁₅H₁₈N₄O₃

SMILES:

O1CCN(NC(=O)CN2N=C(c3c(cccc3)C2=O)C)CC1

InChI:

InChI=1/C15H18N4O3/c1-11-12-4-2-3-5-13(12)15(21)19(16-11)10-14(20)17-18-6-8-22-9-7-18/h2-5H,6-10H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.389 kcal/mol

Physical Properties
Molecular Weight: 302.334 g/mol	logS: -2.32974	SlogP: 0.2298	Reactive groups: 0

Topological Properties
Globularity: 0.0691104	Sterimol/B1: 2.17448	Sterimol/B2: 3.41435	Sterimol/B3: 3.99669
Sterimol/B4: 7.4358	Sterimol/L: 15.9737

Surface and Volume Properties
Accessible surface: 546.548	Positive charged surface: 390.223	Negative charged surface: 156.325	Volume: 282
Hydrophobic surface: 440.687	Hydrophilic surface: 105.861

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.