MMsINC Database Search


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MMsINC code: MMs03196634

Type: Neutral
Formula: C₁₅H₁₈N₄O₂

SMILES:

OC(=O)C1NC(c2[nH]cnc2C1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C15H18N4O2/c1-19(2)10-5-3-9(4-6-10)13-14-11(16-8-17-14)7-12(18-13)15(20)21/h3-6,8,12-13,18H,7H2,1-2H3,(H,16,17)(H,20,21)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6371 kcal/mol

Physical Properties
Molecular Weight: 286.335 g/mol	logS: -1.91046	SlogP: 1.25947	Reactive groups: 0

Topological Properties
Globularity: 0.139944	Sterimol/B1: 2.76743	Sterimol/B2: 4.12945	Sterimol/B3: 4.85741
Sterimol/B4: 5.29052	Sterimol/L: 14.6428

Surface and Volume Properties
Accessible surface: 510.798	Positive charged surface: 401.57	Negative charged surface: 109.228	Volume: 271.5
Hydrophobic surface: 373.831	Hydrophilic surface: 136.967

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.