MMsINC Database Search


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MMsINC code: MMs03479105

Type: Neutral
Formula: C₁₅H₁₈N₄O₃

SMILES:

OCC(NC(=O)c1[nH]cnc1)C(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C15H18N4O3/c1-19(8-11-5-3-2-4-6-11)15(22)13(9-20)18-14(21)12-7-16-10-17-12/h2-7,10,13,20H,8-9H2,1H3,(H,16,17)(H,18,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2745 kcal/mol

Physical Properties
Molecular Weight: 302.334 g/mol	logS: -1.92009	SlogP: 0.4254	Reactive groups: 0

Topological Properties
Globularity: 0.0958073	Sterimol/B1: 2.68245	Sterimol/B2: 3.24833	Sterimol/B3: 4.26653
Sterimol/B4: 7.43831	Sterimol/L: 15.351

Surface and Volume Properties
Accessible surface: 546.617	Positive charged surface: 385.673	Negative charged surface: 160.944	Volume: 286
Hydrophobic surface: 388.649	Hydrophilic surface: 157.968

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.