MMsINC Database Search


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MMsINC code: MMs02420956

Type: Neutral
Formula: C₁₀H₁₆N₄O₃

SMILES:

OC1CC(CC1n1cnc(C(=O)N)c1N)CO

InChI:

InChI=1/C10H16N4O3/c11-9-8(10(12)17)13-4-14(9)6-1-5(3-15)2-7(6)16/h4-7,15-16H,1-3,11H2,(H2,12,17)/t5-,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1259 kcal/mol

Physical Properties
Molecular Weight: 240.263 g/mol	logS: -0.54392	SlogP: -1.036	Reactive groups: 0

Topological Properties
Globularity: 0.117742	Sterimol/B1: 2.11007	Sterimol/B2: 2.61084	Sterimol/B3: 4.18985
Sterimol/B4: 5.24528	Sterimol/L: 14.6552

Surface and Volume Properties
Accessible surface: 445.273	Positive charged surface: 334.728	Negative charged surface: 110.545	Volume: 219.375
Hydrophobic surface: 185.133	Hydrophilic surface: 260.14

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.