MMsINC Database Search


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MMsINC code: MMs00562819

Type: Neutral
Formula: C₁₄H₁₃N₅O₃

SMILES:

O=C1NC(=O)N(c2ncn(c12)CC(=O)Nc1ccccc1)C

InChI:

InChI=1/C14H13N5O3/c1-18-12-11(13(21)17-14(18)22)19(8-15-12)7-10(20)16-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,16,20)(H,17,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6512 kcal/mol

Physical Properties
Molecular Weight: 299.29 g/mol	logS: -2.79075	SlogP: 1.0878	Reactive groups: 0

Topological Properties
Globularity: 0.118647	Sterimol/B1: 3.13075	Sterimol/B2: 3.82414	Sterimol/B3: 4.924
Sterimol/B4: 5.09157	Sterimol/L: 15.4294

Surface and Volume Properties
Accessible surface: 518.072	Positive charged surface: 342.682	Negative charged surface: 175.39	Volume: 263.375
Hydrophobic surface: 345.718	Hydrophilic surface: 172.354

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.