MMsINC Database Search


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MMsINC code: MMs02278820

Type: Neutral
Formula: C₁₀H₁₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2ncc(nc12)NCC)C

InChI:

InChI=1/C10H13N5O2/c1-4-11-6-5-12-8-7(13-6)9(16)15(3)10(17)14(8)2/h5H,4H2,1-3H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2817 kcal/mol

Physical Properties
Molecular Weight: 235.247 g/mol	logS: -0.10875	SlogP: 0.5502	Reactive groups: 0

Topological Properties
Globularity: 0.0176795	Sterimol/B1: 2.37592	Sterimol/B2: 2.51268	Sterimol/B3: 3.94268
Sterimol/B4: 5.19824	Sterimol/L: 13.9798

Surface and Volume Properties
Accessible surface: 444.441	Positive charged surface: 354.41	Negative charged surface: 90.0303	Volume: 212.25
Hydrophobic surface: 274.662	Hydrophilic surface: 169.779

Pharmacophoric Properties
Hydrogen bond donors: 1	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.