MMsINC Database Search


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MMsINC code: MMs00327767

Type: Neutral
Formula: C₁₄H₁₉N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(OC)=O)N1CCCC1)C

InChI:

InChI=1/C14H19N5O4/c1-16-11-10(12(21)17(2)14(16)22)19(8-9(20)23-3)13(15-11)18-6-4-5-7-18/h4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0572 kcal/mol

Physical Properties
Molecular Weight: 321.337 g/mol	logS: -2.17803	SlogP: 0.5645	Reactive groups: 1

Topological Properties
Globularity: 0.12519	Sterimol/B1: 2.03276	Sterimol/B2: 2.56833	Sterimol/B3: 4.44439
Sterimol/B4: 10.4714	Sterimol/L: 13.5565

Surface and Volume Properties
Accessible surface: 546.993	Positive charged surface: 450.253	Negative charged surface: 96.74	Volume: 286.75
Hydrophobic surface: 415.295	Hydrophilic surface: 131.698

Pharmacophoric Properties
Hydrogen bond donors: 0	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.