MMsINC Database Search


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MMsINC code: MMs00077571

Type: Neutral
Formula: C₁₄H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NC(CCC)C)C

InChI:

InChI=1/C14H21N5O3/c1-5-6-9(2)16-10(20)7-19-8-15-12-11(19)13(21)18(4)14(22)17(12)3/h8-9H,5-7H2,1-4H3,(H,16,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.5809 kcal/mol

Physical Properties
Molecular Weight: 307.354 g/mol	logS: -2.23231	SlogP: 1.0961	Reactive groups: 0

Topological Properties
Globularity: 0.0621086	Sterimol/B1: 2.96558	Sterimol/B2: 3.25202	Sterimol/B3: 3.76956
Sterimol/B4: 7.15029	Sterimol/L: 15.5503

Surface and Volume Properties
Accessible surface: 556.511	Positive charged surface: 438.413	Negative charged surface: 118.098	Volume: 293.125
Hydrophobic surface: 400.961	Hydrophilic surface: 155.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.