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MMsINC code: MMs03804884

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

O=C(NCC(=O)N)C(N)Cc1ccccc1

InChI:

InChI=1/C11H15N3O2/c12-9(11(16)14-7-10(13)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H2,13,15)(H,14,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1239 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -1.5624	SlogP: -0.84213	Reactive groups: 0

Topological Properties
Globularity: 0.0387435	Sterimol/B1: 2.93678	Sterimol/B2: 3.15788	Sterimol/B3: 3.40189
Sterimol/B4: 4.95283	Sterimol/L: 15.011

Surface and Volume Properties
Accessible surface: 453.184	Positive charged surface: 289.03	Negative charged surface: 164.154	Volume: 216.25
Hydrophobic surface: 253.915	Hydrophilic surface: 199.269

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03804885
PUBCHEM-ZINC06575231